4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one

C30H34N6O5 — CID 147833631

About 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one

4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one (PubChem CID 147833631) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one.

Molecular Properties

• Compound Name: 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one
• PubChem CID: 147833631
• Molecular Formula: C30H34N6O5
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.26
• IUPAC Name: 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one
• SMILES: COc1cccc(C(=O)CCCOCCOCCNc2nc(Nc3ccccc3)nc(Nc3ccc(O)cc3)n2)c1
• InChI: InChI=1S/C30H34N6O5/c1-39-26-10-5-7-22(21-26)27(38)11-6-17-40-19-20-41-18-16-31-28-34-29(32-23-8-3-2-4-9-23)36-30(35-28)33-24-12-14-25(37)15-13-24/h2-5,7-10,12-15,21,37H,6,11,16-20H2,1H3,(H3,31,32,33,34,35,36)
• InChIKey: HROTUTQQVPGHIK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 139.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one?

The IUPAC name of 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one (CID 147833631) is 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one.

What is the SMILES notation for 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one?

The canonical SMILES for 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one is COc1cccc(C(=O)CCCOCCOCCNc2nc(Nc3ccccc3)nc(Nc3ccc(O)cc3)n2)c1.

What is the InChIKey of 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one?

The InChIKey is HROTUTQQVPGHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-39-26-10-5-7-22(21-26)27(38)11-6-17-40-19-20-41-18-16-31-28-34-29(32-23-8-3-2-4-9-23)36-30(35-28)33-24-12-14-25(37)15-13-24/h2-5,7-10,12-15,21,37H,6,11,16-20H2,1H3,(H3,31,32,33,34,35,36).

What are the key properties of 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one?

4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one has a molecular weight of 558.64 g/mol, XLogP of 5.18, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(3-methoxyphenyl)butan-1-one is sourced from PubChem (CID 147833631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).